All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
revPBE38 | revPBE38-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 39.09 | 3.7459 | 39.04 | 3.6958 |
2 | 31.36 | 0.4395 | 30.62 | -0.2971 |
3 | 27.86 | -0.4432 | 27.80 | -0.4976 |
4 | 39.48 | -0.0773 | 39.22 | -0.3371 |
5 | 25.84 | -2.3425 | 26.16 | -2.0221 |
6 | 37.86 | 2.2209 | 36.12 | 0.4831 |
7 | 25.59 | 3.4454 | 20.48 | -1.6583 |
8 | 22.15 | 3.8880 | 16.69 | -1.5720 |
9 | 22.02 | 12.2173 | 14.08 | 4.2820 |
10 | 31.55 | 8.0041 | 31.38 | 7.8321 |
11 | 32.47 | 6.1712 | 29.99 | 3.6909 |
12 | 24.66 | 6.5585 | 21.96 | 3.8564 |
13 | 19.00 | 6.7958 | 15.69 | 3.4949 |
14 | 18.11 | 7.0135 | 15.07 | 3.9666 |
15 | 11.24 | 5.9434 | 8.07 | 2.7688 |
16 | 9.79 | 5.7940 | 6.28 | 2.2819 |
17 | 16.52 | 5.0210 | 12.67 | 1.1674 |
18 | 9.18 | 5.1834 | 4.92 | 0.9157 |
19 | 3.79 | 5.1850 | -0.57 | 0.8281 |
20 | 22.14 | 7.1558 | 16.72 | 1.7317 |
21 | 20.41 | 6.8822 | 15.07 | 1.5432 |
22 | 26.32 | 6.5169 | 21.64 | 1.8366 |
23 | 32.18 | 6.8231 | 27.04 | 1.6885 |
24 | 26.28 | 8.1817 | 21.23 | 3.1313 |
25 | 26.35 | 8.1593 | 20.77 | 2.5815 |
26 | 36.54 | 8.4680 | 31.23 | 3.1532 |
MD | 5.27 | 1.87 | ||
MAD | 5.49 | 2.36 | ||
RMSD | 6.15 | 2.87 |